#------------------------------------------------------------------------------
#$Date: 2025-11-25 17:34:31 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303417 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/13/7251317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251317
loop_
_publ_author_name
'Rincón, David A'
'Zaorska, Ewelina'
'Malinska, Maura'
_publ_section_title
;
 Halogenated N-phenylpiperazine and 2-(piperazin-1-yl)pyrimidine as
 novel cucurbit[7]uril guests: experimental and computational insights
 into supramolecular binding.
;
_journal_issue                   53
_journal_name_full               'RSC advances'
_journal_page_first              45555
_journal_page_last               45572
_journal_paper_doi               10.1039/d5ra07259j
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C42 H42 N28 Na3.5 O27, C8 H13 N4, 8[H2O]'
_chemical_formula_sum            'C50 H71 N32 Na3.5 O35'
_chemical_formula_weight         1760.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-05 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9179(5)
_cell_length_b                   26.6083(4)
_cell_length_c                   10.62900(10)
_cell_measurement_reflns_used    16675
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9590
_cell_measurement_theta_min      3.4570
_cell_volume                     8178.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -132.00 -17.00   0.50    3.07    --  -54.00 -64.00 -47.00  230
  2  ω   -141.00 -80.00   0.50    3.07    --  -54.00 -81.00  81.00  122
  3  ω     75.00 178.00   0.50    3.07    --  111.93  64.00  89.00  206
  4  ω     69.00 178.00   0.50    3.07    --  111.93  77.00 -42.00  218
  5  ω    -95.00 -39.00   0.50    0.77    --    0.00 178.00 -60.00  112
  6  ω    -95.00 -41.00   0.50    0.77    --    0.00-178.00  30.00  108
  7  ω    -95.00 -41.00   0.50    0.77    --    0.00-178.00  90.00  108
  8  ω     94.00 139.00   0.50    3.07    --   55.96 125.00   0.00   90
  9  ω     94.00 139.00   0.50    3.07    --   55.96 125.00  30.00   90
 10  ω     94.00 139.00   0.50    3.07    --   55.96 125.00-180.00   90
 11  ω     22.00 106.00   0.50    3.07    --  111.93 -94.00-120.00  168
 12  ω     22.00 106.00   0.50    3.07    --  111.93 -94.00 150.00  168
 13  ω    103.00 178.00   0.50    3.07    --  111.93 111.00 -90.00  150
 14  ω     63.00 146.00   0.50    3.07    --  111.93 178.00-120.00  166
 15  ω    101.00 178.00   0.50    3.07    --  111.93  81.00-156.00  154
 16  ω    -35.00  80.00   0.50    0.77    --    0.00  57.00 -60.00  230
 17  ω    -43.00  86.00   0.50    0.77    --    0.00  77.00-150.00  258
 18  ω     21.00 123.00   0.50    3.07    --   55.96  57.00-180.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116509000
_diffrn_orient_matrix_UB_12      0.0395337000
_diffrn_orient_matrix_UB_13      -0.1009734000
_diffrn_orient_matrix_UB_21      -0.0429758000
_diffrn_orient_matrix_UB_22      -0.0305919000
_diffrn_orient_matrix_UB_23      -0.0383959000
_diffrn_orient_matrix_UB_31      -0.0292364000
_diffrn_orient_matrix_UB_32      0.0292316000
_diffrn_orient_matrix_UB_33      0.0966177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40141
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       needle
_exptl_crystal_F_000             3654
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 2096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12470
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3398
_refine_ls_wR_factor_ref         0.3854
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.649
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                7865
_reflns_number_total             12470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra07259j2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C50 H71 N32 Na3.50 O35'
_cod_database_code               7251317
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C9 N3 h10 Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.441
_diffrn_oxdiff_ac3_digest_hkl    01596630b7dc29d303a43774451064bb63974e
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C30-N22
 1.54 with sigma of 0.01
 C30-N20
 1.54 with sigma of 0.01
 N30A-C44A \\sim N30B-C46B
 with sigma of 0.02
 N30A-C50A \\sim N30B-C50B
 with sigma of 0.02
 N32A-C43A \\sim N32B-C45B
 with sigma of 0.02
 N32A-C45A \\sim N32B-C43B
 with sigma of 0.02
 N32A-C48A \\sim N32B-C48B
 with sigma of 0.02
 N31A-C43A \\sim N31B-C45B
 with sigma of 0.02
 N31A-C49A \\sim N31B-C49B
 with sigma of 0.02
 C47A-C43A \\sim C47B-C45B
 with sigma of 0.02
 C44A-C45A \\sim C46B-C43B
 with sigma of 0.02
 C50A-C48A \\sim C50B-C48B
 with sigma of 0.02
 C49A-C46A \\sim C49B-C44B
 with sigma of 0.02
 N30A-C45A \\sim N30B-C43B
 with sigma of 0.04
 N30A-C48A \\sim N30B-C48B
 with sigma of 0.04
 N32A-N31A \\sim N32B-N31B
 with sigma of 0.04
 N32A-C47A \\sim N32B-C47B
 with sigma of 0.04
 N32A-C44A \\sim N32B-C46B
 with sigma of 0.04
 N32A-C50A \\sim N32B-C50B
 with sigma of 0.04
 N31A-C47A \\sim N31B-C47B
 with sigma of 0.04
 N31A-C46A \\sim N31B-C44B
 with sigma of 0.04
 C47A-C46A \\sim C47B-C44B
 with sigma of 0.04
 C43A-C45A \\sim C45B-C43B
 with sigma of 0.04
 C43A-C49A \\sim C45B-C49B
 with sigma of 0.04
 C43A-C48A \\sim C45B-C48B
 with sigma of 0.04
 C44A-C50A \\sim C46B-C50B
 with sigma of 0.04
 C45A-C48A \\sim C43B-C48B
 with sigma of 0.04
3. Rigid bond restraints
 N16, C24, N18, C28, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3W, Na1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, N20, C28, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C44B, C47B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C47B, C44B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, N26, N25, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, N19, N21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, N21, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, C29, N21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, C29, N21, C32, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C12, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C12, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, N10, C12, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Na3, O16, Na4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C44B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C26 \\sim N18 \\sim C28 \\sim C24 \\sim N16: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
O3W \\sim Na1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C27 \\sim N20 \\sim C28 \\sim C30: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
N30B \\sim C47B \\sim C44B \\sim C46B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
O7 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N25 \\sim C37 \\sim N26 \\sim C39: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C29 \\sim N21 \\sim N19: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N19 \\sim C29 \\sim N21: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O15 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C29 \\sim N19 \\sim N21: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N8 \\sim C12 \\sim N10: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C9 \\sim N10 \\sim C10 \\sim C12: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Na3 \\sim O16 \\sim Na4: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N30B \\sim C44B \\sim C46B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(O10) \\sim Ueq, Uanis(N23) \\sim Ueq: with sigma of 0.25 and sigma for
terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.25 and sigma for terminal atoms of 0.001
Uanis(O3W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N30B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O17) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.002
Uanis(C30) = Uanis(C29)
Uanis(N29B) = Uanis(N29A)
Uanis(C49A) = Uanis(C49B)
Uanis(C50B) = Uanis(C50A)
Uanis(C48B) = Uanis(C48A)
Uanis(C45A) = Uanis(C43B)
Uanis(C43A) = Uanis(C45B)
Uanis(C46A) = Uanis(C44B)
Uanis(C47B) = Uanis(C47A)
Uanis(C44B) = Uanis(C46A)
Uanis(C44A) = Uanis(C46B)
Uanis(N32A) = Uanis(C22) = Uanis(C18) = Uanis(C12)
Uanis(O9) = Uanis(O8)
Uanis(C50A) = Uanis(C36)
Uanis(C50A) = Uanis(C49A) = Uanis(C48A)
Uanis(C48B) = Uanis(C49B) = Uanis(C50B) = Uanis(C11)
Uanis(C47B) = Uanis(N30A) = Uanis(N29B) = Uanis(C47A) = Uanis(N31B) =
Uanis(N32B) = Uanis(C13) = Uanis(C46B) = Uanis(C46A) = Uanis(C45B)
Uanis(C2) = Uanis(C44B)
Uanis(C46A) = Uanis(C16)
Uanis(N32A) = Uanis(N31A)
Uanis(N28) = Uanis(N26) = Uanis(N2) = Uanis(N31B)
Uanis(C45A) = Uanis(C12)
Uanis(C10) = Uanis(C16)
Uanis(C2) = Uanis(C3)
Uanis(C36) = Uanis(C42) = Uanis(C34)
Uanis(C26) = Uanis(C27) = Uanis(C32) = Uanis(C33)
Uanis(N9) = Uanis(N11) = Uanis(N13) = Uanis(N15)
Uanis(C6) = Uanis(C5)
Uanis(C8) = Uanis(C9)
Uanis(C33) = Uanis(C32) = Uanis(C21) = Uanis(C20)
Uanis(N1) = Uanis(N27) = Uanis(N25) = Uanis(N28)
Uanis(C28) = Uanis(C22)
Uanis(C1) = Uanis(C38)
Uanis(C17) = Uanis(C11) = Uanis(C23)
Uanis(O14) = Uanis(O13) = Uanis(O11) = Uanis(O12)
Uanis(C9) = Uanis(C8) = Uanis(C14) = Uanis(C16)
Uanis(N6) = Uanis(N4) = Uanis(N2)
Uanis(C19) = Uanis(C13)
Uanis(O1) = Uanis(O7)
Uanis(C23) = Uanis(C24)
Uanis(N24) = Uanis(N23)
Uanis(C40) = Uanis(C34)
Ueq(C48B), Ueq(C49B), Ueq(C50B), Ueq(C48A), Ueq(C49A), Ueq(C50A), Ueq(N29B),
Ueq(C47B), Ueq(N30B), Ueq(N30A), Ueq(N31B), Ueq(N32B), Ueq(C47A), Ueq(C44B),
Ueq(C46B), Ueq(N29A): fixed at 0.05 with sigma of 0.1
Ueq(C49B), Ueq(C48B), Ueq(C50B): fixed at 0.05 with sigma of 0.1
Uvol(C19) \\sim Uvol(C13) \\sim Uvol(C23): with sigma of 0.1
Uvol(C48B) \\sim Uvol(C50A) \\sim Uvol(C50B) \\sim Uvol(N29A) \\sim Uvol(N30A)
\\sim Uvol(N29B) \\sim Uvol(C48A): with sigma of 0.1
Uvol(N24) \\sim Uvol(N23): with sigma of 0.1
5. Rigid body (RIGU) restrains
 C26, N18, C28, C24, N16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, N20, C28, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, N25, N26, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, N19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, N19, N21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N19, C29, N21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C12, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, N10, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na3, O16, Na4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N30B, C44B, C46B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N29B)=Sof(H29E)=Sof(H29F)=Sof(N30B)=Sof(N32B)=Sof(N31B)=Sof(C47B)=
 Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C43B)=
 Sof(H43C)=Sof(H43D)=Sof(C50B)=Sof(H50B)=Sof(C49B)=Sof(H49B)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C48B)=Sof(H48B)=1-FVAR(1)
 Sof(N29A)=Sof(H29C)=Sof(H29D)=Sof(N30A)=Sof(N32A)=Sof(N31A)=Sof(C47A)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C45A)=
 Sof(H45A)=Sof(H45B)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C46A)=
 Sof(H46A)=Sof(H46B)=Sof(C48A)=Sof(H48A)=FVAR(1)
 Fixed Sof: Na3(0.5)
7.a Free rotating group:
 N29A(N30A,N32A,N31A,C47A,C43A,C44A,C45A,C50A,C49A,C46A,C48A), N29B(N30B,N32B,
 N31B,C47B,C45B,C46B,C43B,C50B,C49B,C44B,C48B)
7.b Ternary CH refined with riding coordinates:
 C15(H15), C14(H14), C9(H9), C39(H39), C3(H3), C2(H2), C33(H33), C37(H37),
 C32(H32), C8(H8), C20(H20), C27(H27), C21(H21), C26(H26)
7.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C41(H41A,H41B), C35(H35A,H35B), C17(H17A,H17B), C24(H24A,
 H24B), C6(H6A,H6B), C5(H5A,H5B), C23(H23A,H23B), C12(H12A,H12B), C18(H18A,
 H18B), C42(H42A,H42B), C36(H36A,H36B), C30(H30A,H30B), N29A(H29C,H29D),
 C43A(H43A,H43B), C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), N29B(H29E,
 H29F), C45B(H45C,H45D), C46B(H46C,H46D), C43B(H43C,H43D), C44B(H44C,H44D),
 C11(H11A,H11B)
7.d Aromatic/amide H refined with riding coordinates:
 C50A(H50A), C49A(H49A), C48A(H48A), C50B(H50B), C49B(H49B), C48B(H48B)
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na4 Na 0.37833(14) 0.43783(15) 0.0089(5) 0.0378(9) Uani 1 1 d . U . . .
Na1 Na 0.17999(18) 0.21889(17) 1.0070(6) 0.0516(12) Uani 1 1 d . U . . .
O3 O 0.1827(3) 0.2183(3) 0.7948(7) 0.027(2) Uani 1 1 d . . . . .
Na2 Na 0.3991(2) 0.1477(2) 0.0066(8) 0.0753(19) Uani 1 1 d . . . . .
O4 O 0.2713(4) 0.1199(4) 0.8007(8) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.3726(3) 0.4299(4) 0.7976(8) 0.0313(14) Uani 1 1 d . U . . .
O2 O 0.1709(4) 0.3715(3) 0.7980(8) 0.037(2) Uani 1 1 d . . . . .
O13 O 0.4265(4) 0.2931(4) 0.2198(7) 0.0340(12) Uani 1 1 d . . . . .
O15 O 0.3834(4) 0.1580(4) 0.7968(7) 0.039(2) Uani 1 1 d . U . . .
N24 N 0.4511(4) 0.3388(4) 0.3920(9) 0.0266(12) Uani 1 1 d . . . . .
N28 N 0.3644(4) 0.4806(5) 0.3965(9) 0.0321(5) Uani 1 1 d . . . . .
O12 O 0.3876(4) 0.1583(4) 0.2184(7) 0.0340(12) Uani 1 1 d . . . . .
O14 O 0.3716(4) 0.4285(4) 0.2198(7) 0.0340(12) Uani 1 1 d . . . . .
O6 O 0.4270(4) 0.2957(4) 0.7970(8) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.1670(6) 0.2128(5) 0.6897(10) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.2540(3) 0.4652(4) 0.7956(8) 0.0313(14) Uani 1 1 d . U . . .
N22 N 0.4570(4) 0.2555(4) 0.3954(9) 0.027(2) Uani 1 1 d D . . . .
N1 N 0.2848(5) 0.5076(4) 0.6247(9) 0.0321(5) Uani 1 1 d . . . . .
O10 O 0.1828(4) 0.2203(4) 0.2193(7) 0.033(2) Uani 1 1 d . U . . .
N8 N 0.1412(4) 0.2473(4) 0.3918(9) 0.029(2) Uani 1 1 d . U . . .
N12 N 0.1691(4) 0.1687(4) 0.3975(8) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.2099(5) 0.4870(5) 0.3940(9) 0.0321(5) Uani 1 1 d . . . . .
N25 N 0.4200(4) 0.4215(4) 0.6247(9) 0.0321(5) Uani 1 1 d . U . . .
N26 N 0.4188(4) 0.4221(5) 0.3932(9) 0.0321(5) Uani 1 1 d . U . . .
C19 C 0.2669(5) 0.1031(6) 0.6912(11) 0.0321(5) Uani 1 1 d . . . . .
C7 C 0.1553(6) 0.3749(6) 0.6939(11) 0.033(3) Uani 1 1 d . . . . .
N13 N 0.2294(4) 0.1039(4) 0.6249(10) 0.0312(14) Uani 1 1 d . . . . .
O11 O 0.2734(4) 0.1208(4) 0.2183(7) 0.0340(12) Uani 1 1 d . . . . .
C29 C 0.4624(5) 0.2036(5) 0.6769(11) 0.0318(14) Uani 1 1 d . U . . .
H29A H 0.494971 0.193207 0.665731 0.038 Uiso 1 1 calc R U . . .
H29B H 0.456262 0.205561 0.768398 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3839(5) 0.4414(5) 0.6923(10) 0.0214(17) Uani 1 1 d . U . . .
O8 O 0.2540(5) 0.4651(5) 0.2214(8) 0.050(2) Uani 1 1 d . . . . .
N16 N 0.3010(4) 0.0798(5) 0.3914(10) 0.031(2) Uani 1 1 d . U . . .
C41 C 0.3304(5) 0.5143(5) 0.6770(10) 0.024(2) Uani 1 1 d . . . . .
H41A H 0.328854 0.509622 0.769325 0.029 Uiso 1 1 calc R U . . .
H41B H 0.340756 0.549126 0.660610 0.029 Uiso 1 1 calc R U . . .
N14 N 0.2262(4) 0.1039(5) 0.3936(9) 0.030(2) Uani 1 1 d . . . . .
N10 N 0.1387(4) 0.3378(5) 0.3931(8) 0.033(3) Uani 1 1 d . U . . .
N19 N 0.4348(4) 0.1679(4) 0.6268(9) 0.030(2) Uani 1 1 d . U . . .
O9 O 0.1738(4) 0.3717(5) 0.2149(8) 0.050(2) Uani 1 1 d . . . . .
O14W O 0.4636(3) 0.4398(3) 0.0127(12) 0.048(2) Uani 1 1 d . . . . .
N17 N 0.3825(5) 0.1058(4) 0.6255(9) 0.032(3) Uani 1 1 d . . . . .
N18 N 0.3807(5) 0.1079(4) 0.3966(9) 0.032(2) Uani 1 1 d . U . . .
N5 N 0.1536(5) 0.4170(4) 0.6222(10) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.4517(5) 0.3882(4) 0.6784(11) 0.024(2) Uani 1 1 d . . . . .
H35A H 0.444447 0.384381 0.768898 0.029 Uiso 1 1 calc R U . . .
H35B H 0.483102 0.402913 0.671886 0.029 Uiso 1 1 calc R U . . .
N6 N 0.1555(5) 0.4193(5) 0.3939(9) 0.0321(5) Uani 1 1 d . . . . .
N11 N 0.1696(5) 0.1700(4) 0.6289(9) 0.0312(14) Uani 1 1 d . . . . .
N9 N 0.1424(4) 0.2462(4) 0.6226(9) 0.0312(14) Uani 1 1 d . . . . .
O4W O 0.1972(3) 0.3073(3) 1.0056(12) 0.058(2) Uani 1 1 d . . . . .
N23 N 0.4520(4) 0.3387(4) 0.6197(9) 0.0266(12) Uani 1 1 d . U . . .
C1 C 0.2497(5) 0.4839(5) 0.6893(10) 0.0214(17) Uani 1 1 d . . . . .
C25 C 0.3983(4) 0.1472(4) 0.6916(10) 0.020(2) Uani 1 1 d . U . . .
N20 N 0.4300(4) 0.1674(4) 0.3955(9) 0.030(2) Uani 1 1 d D U . . .
N2 N 0.2843(5) 0.5060(5) 0.3933(9) 0.0321(5) Uani 1 1 d . . . . .
N7 N 0.1346(4) 0.3371(4) 0.6211(9) 0.031(3) Uani 1 1 d . . . . .
N15 N 0.3017(5) 0.0796(4) 0.6227(9) 0.0312(14) Uani 1 1 d . . . . .
N21 N 0.4564(5) 0.2545(4) 0.6218(9) 0.033(3) Uani 1 1 d . U . . .
C31 C 0.4430(5) 0.2948(5) 0.6900(11) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.2104(4) 0.4871(4) 0.6252(9) 0.028(2) Uani 1 1 d . . . . .
O1W O 0.0996(3) 0.2437(3) 1.0088(12) 0.058(2) Uani 1 1 d . . . . .
N27 N 0.3641(5) 0.4796(4) 0.6255(9) 0.0321(5) Uani 1 1 d . . . . .
C17 C 0.1848(5) 0.1223(5) 0.6756(11) 0.0336(9) Uani 1 1 d . . . . .
H17A H 0.160699 0.097050 0.656726 0.040 Uiso 1 1 calc R U . . .
H17B H 0.187516 0.124664 0.768271 0.040 Uiso 1 1 calc R U . . .
O15W O 0.3848(4) 0.5290(3) 0.0012(18) 0.088(4) Uani 1 1 d . . . . .
C15 C 0.1423(3) 0.1715(3) 0.5081(12) 0.0258(19) Uani 1 1 d . . . . .
H15 H 0.116797 0.146132 0.508028 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1233(4) 0.2254(4) 0.5080(13) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.088733 0.225733 0.509439 0.038 Uiso 1 1 calc R U . . .
O9W O 0.3998(4) 0.0588(4) -0.0011(15) 0.085(4) Uani 1 1 d . . . . .
O3W O 0.2540(4) 0.1829(4) 1.0113(12) 0.072(3) Uani 1 1 d . U . . .
C9 C 0.1157(4) 0.3553(4) 0.5083(13) 0.0321(5) Uani 1 1 d . U . . .
H9 H 0.081464 0.350070 0.504625 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3903(3) 0.4900(3) 0.5137(12) 0.0263(19) Uani 1 1 d . U . . .
H39 H 0.403711 0.524696 0.515272 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2151(4) 0.5163(4) 0.5097(13) 0.0321(5) Uani 1 1 d . . . . .
H3 H 0.194834 0.546795 0.510044 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2673(4) 0.5303(4) 0.5080(13) 0.0321(5) Uani 1 1 d . . . . .
H2 H 0.272154 0.567492 0.506319 0.038 Uiso 1 1 calc R U . . .
O2W O 0.1368(4) 0.1328(4) 0.9956(15) 0.076(3) Uani 1 1 d . . . . .
C33 C 0.4765(3) 0.3283(3) 0.5020(11) 0.0272(8) Uani 1 1 d . . . . .
H33 H 0.507619 0.344805 0.500456 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3486(5) 0.0720(5) 0.3432(10) 0.0336(9) Uani 1 1 d . U . . .
H24A H 0.358929 0.037487 0.364075 0.040 Uiso 1 1 calc R U . . .
H24B H 0.348606 0.075377 0.250420 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4288(3) 0.4492(3) 0.5108(12) 0.0255(18) Uani 1 1 d . U . . .
H37 H 0.460407 0.464354 0.510204 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4808(3) 0.2684(3) 0.5095(13) 0.0272(8) Uani 1 1 d . U . . .
H32 H 0.513630 0.256707 0.509966 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1285(4) 0.4122(4) 0.5094(13) 0.0321(5) Uani 1 1 d . . . . .
H8 H 0.100211 0.433869 0.509865 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1669(6) 0.4661(5) 0.3445(10) 0.0312(15) Uani 1 1 d . . . . .
H6A H 0.141360 0.489859 0.362786 0.037 Uiso 1 1 calc R U . . .
H6B H 0.169496 0.463147 0.251969 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1679(6) 0.4679(5) 0.6692(10) 0.0312(15) Uani 1 1 d . . . . .
H5A H 0.143320 0.492191 0.646514 0.037 Uiso 1 1 calc R U . . .
H5B H 0.169305 0.466550 0.762188 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2314(3) 0.0747(3) 0.5042(12) 0.0272(8) Uani 1 1 d . . . . .
H20 H 0.210110 0.045099 0.505162 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4432(3) 0.1401(3) 0.5143(12) 0.0272(8) Uani 1 1 d . U . . .
H27 H 0.475513 0.126878 0.510749 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3462(5) 0.0707(6) 0.6670(10) 0.0336(9) Uani 1 1 d . . . . .
H23A H 0.355430 0.036419 0.641176 0.040 Uiso 1 1 calc R U . . .
H23B H 0.345300 0.071261 0.760089 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2820(3) 0.0589(3) 0.5035(12) 0.0272(8) Uani 1 1 d . . . . .
H21 H 0.284686 0.021382 0.502265 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4074(3) 0.0980(3) 0.5144(11) 0.0272(8) Uani 1 1 d . U . . .
H26 H 0.422379 0.064090 0.513002 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1206(6) 0.2897(5) 0.3404(12) 0.0407(13) Uani 1 1 d . U . . .
H12A H 0.086888 0.287995 0.355550 0.049 Uiso 1 1 calc R U . . .
H12B H 0.125634 0.289504 0.248302 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1862(6) 0.1214(6) 0.3428(13) 0.0407(13) Uani 1 1 d . . . . .
H18A H 0.161996 0.095367 0.352991 0.049 Uiso 1 1 calc R U . . .
H18B H 0.190934 0.126456 0.251394 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4432(6) 0.2971(5) 0.3226(11) 0.0336(9) Uani 1 1 d . . . . .
C40 C 0.3840(6) 0.4434(6) 0.3270(11) 0.0336(9) Uani 1 1 d . . . . .
C42 C 0.3307(6) 0.5146(6) 0.3491(11) 0.0336(9) Uani 1 1 d . . . . .
H42A H 0.330765 0.512569 0.256101 0.040 Uiso 1 1 calc R U . . .
H42B H 0.340003 0.549216 0.372422 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4533(6) 0.3852(5) 0.3381(11) 0.0336(9) Uani 1 1 d . . . . .
H36A H 0.447506 0.381980 0.246680 0.040 Uiso 1 1 calc R U . . .
H36B H 0.484879 0.398884 0.349207 0.040 Uiso 1 1 calc R U . . .
O10W O 0.4842(5) 0.1451(6) -0.0057(19) 0.126(6) Uani 1 1 d . . . . .
C4 C 0.2512(6) 0.4841(6) 0.3250(11) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.3979(6) 0.1430(6) 0.3290(12) 0.0407(13) Uani 1 1 d . U . . .
C30 C 0.4634(5) 0.2051(4) 0.3389(11) 0.0318(14) Uani 1 1 d D U . . .
H30A H 0.495548 0.193637 0.353345 0.038 Uiso 1 1 calc R U . . .
H30B H 0.458311 0.207098 0.246941 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1652(6) 0.2140(6) 0.3263(11) 0.0321(5) Uani 1 1 d . U . . .
C22 C 0.2692(6) 0.1037(6) 0.3227(12) 0.0407(13) Uani 1 1 d . . . . .
C10 C 0.1574(6) 0.3762(6) 0.3257(10) 0.0321(5) Uani 1 1 d . U . . .
N29A N 0.2923(5) 0.2906(5) 0.8251(6) 0.0321(5) Uani 0.466(6) 1 d G . P A 1
H29C H 0.275093 0.287782 0.896349 0.038 Uiso 0.466(6) 1 calc R U P A 1
H29D H 0.322400 0.294632 0.848112 0.038 Uiso 0.466(6) 1 calc R U P A 1
N30A N 0.2997(3) 0.2928(2) 0.5575(6) 0.0321(5) Uani 0.466(6) 1 d DG . P A 1
N32A N 0.3000(4) 0.3382(3) 0.3701(7) 0.0407(13) Uani 0.466(6) 1 d DG . P A 1
N31A N 0.3117(4) 0.2493(3) 0.3703(7) 0.0407(13) Uani 0.466(6) 1 d DG . P A 1
C47A C 0.3042(3) 0.2935(2) 0.4290(6) 0.0321(5) Uani 0.466(6) 1 d DG . P A 1
C43A C 0.2768(5) 0.3358(4) 0.7528(7) 0.0321(5) Uani 0.466(6) 1 d DG . P A 1
H43A H 0.282621 0.366380 0.803356 0.038 Uiso 0.466(6) 1 calc R U P A 1
H43B H 0.243148 0.333462 0.737143 0.038 Uiso 0.466(6) 1 calc R U P A 1
C44A C 0.3020(4) 0.3400(3) 0.6283(7) 0.0321(5) Uani 0.466(6) 1 d DG . P A 1
H44A H 0.288058 0.367343 0.577760 0.038 Uiso 0.466(6) 1 calc R U P A 1
H44B H 0.334819 0.348781 0.643873 0.038 Uiso 0.466(6) 1 calc R U P A 1
C45A C 0.2876(5) 0.2437(4) 0.7488(7) 0.0407(13) Uani 0.466(6) 1 d DG . P A 1
H45A H 0.254523 0.237689 0.729555 0.049 Uiso 0.466(6) 1 calc R U P A 1
H45B H 0.299218 0.214677 0.797696 0.049 Uiso 0.466(6) 1 calc R U P A 1
C50A C 0.3033(5) 0.3379(4) 0.2448(7) 0.0336(9) Uani 0.466(6) 1 d DG . P A 1
H50A H 0.300525 0.368844 0.200833 0.040 Uiso 0.466(6) 1 calc R U P A 1
C49A C 0.3106(5) 0.2944(5) 0.1764(6) 0.0336(9) Uani 0.466(6) 1 d DG . P A 1
H49A H 0.312664 0.294664 0.087148 0.040 Uiso 0.466(6) 1 calc R U P A 1
C46A C 0.3145(4) 0.2483(3) 0.6277(7) 0.0321(5) Uani 0.466(6) 1 d DG . P A 1
H46A H 0.347922 0.250825 0.646797 0.038 Uiso 0.466(6) 1 calc R U P A 1
H46B H 0.309561 0.217863 0.575790 0.038 Uiso 0.466(6) 1 calc R U P A 1
C48A C 0.3148(5) 0.2505(4) 0.2451(7) 0.0336(9) Uani 0.466(6) 1 d DG . P A 1
H48A H 0.320127 0.219953 0.201258 0.040 Uiso 0.466(6) 1 calc R U P A 1
N29B N 0.2843(4) 0.2928(4) 0.2483(5) 0.0321(5) Uani 0.534(6) 1 d G . P A 2
H29E H 0.267220 0.289668 0.176786 0.038 Uiso 0.534(6) 1 calc R U P A 2
H29F H 0.313949 0.299719 0.225690 0.038 Uiso 0.534(6) 1 calc R U P A 2
N30B N 0.2917(3) 0.2923(2) 0.5159(5) 0.082(6) Uani 0.534(6) 1 d DG U P A 2
N32B N 0.3054(4) 0.2488(3) 0.7024(6) 0.0321(5) Uani 0.534(6) 1 d DG . P A 2
N31B N 0.2899(4) 0.3371(3) 0.7042(6) 0.0321(5) Uani 0.534(6) 1 d DG . P A 2
C47B C 0.2960(3) 0.2928(2) 0.6445(5) 0.0321(5) Uani 0.534(6) 1 d DG U P A 2
C45B C 0.2830(5) 0.2443(3) 0.3195(6) 0.0321(5) Uani 0.534(6) 1 d DG . P A 2
H45C H 0.297709 0.217606 0.268395 0.038 Uiso 0.534(6) 1 calc R U P A 2
H45D H 0.250480 0.234571 0.334684 0.038 Uiso 0.534(6) 1 calc R U P A 2
C46B C 0.3081(4) 0.2488(3) 0.4443(6) 0.0321(5) Uani 0.534(6) 1 d DG U P A 2
H46C H 0.302948 0.217820 0.494090 0.038 Uiso 0.534(6) 1 calc R U P A 2
H46D H 0.341686 0.252103 0.428973 0.038 Uiso 0.534(6) 1 calc R U P A 2
C43B C 0.2656(5) 0.3352(4) 0.3255(6) 0.0407(13) Uani 0.534(6) 1 d DG . P A 2
H43C H 0.232593 0.329057 0.344428 0.049 Uiso 0.534(6) 1 calc R U P A 2
H43D H 0.267987 0.366917 0.277395 0.049 Uiso 0.534(6) 1 calc R U P A 2
C50B C 0.3084(4) 0.2498(3) 0.8278(6) 0.0336(9) Uani 0.534(6) 1 d DG . P A 2
H50B H 0.315041 0.219350 0.871006 0.040 Uiso 0.534(6) 1 calc R U P A 2
C49B C 0.3022(4) 0.2933(4) 0.8972(5) 0.0336(9) Uani 0.534(6) 1 d DG . P A 2
H49B H 0.304072 0.293375 0.986464 0.040 Uiso 0.534(6) 1 calc R U P A 2
C44B C 0.2924(4) 0.3399(3) 0.4468(6) 0.0321(5) Uani 0.534(6) 1 d DG U P A 2
H44C H 0.324794 0.349358 0.428144 0.038 Uiso 0.534(6) 1 calc R U P A 2
H44D H 0.278612 0.366712 0.499341 0.038 Uiso 0.534(6) 1 calc R U P A 2
C48B C 0.2932(4) 0.3366(3) 0.8294(6) 0.0336(9) Uani 0.534(6) 1 d DG . P A 2
H48B H 0.289132 0.367208 0.873858 0.040 Uiso 0.534(6) 1 calc R U P A 2
Na3 Na 0.4323(5) 0.2902(4) 0.0044(15) 0.076(3) Uani 0.5 1 d . U P B 2
C11 C 0.1226(6) 0.2930(5) 0.6845(11) 0.0336(9) Uani 1 1 d . . . . .
H11A H 0.088437 0.290172 0.687295 0.040 Uiso 1 1 calc R U . . .
H11B H 0.133903 0.294965 0.772244 0.040 Uiso 1 1 calc R U . . .
O5 O 0.5055(5) 0.3454(4) -0.0007(17) 0.087(3) Uani 1 1 d . . . B 2
O16X O 0.2971(4) 0.4318(5) 0.0104(12) 0.102(5) Uani 1 1 d . . . C 2
O16 O 0.3834(5) 0.3495(3) 0.0093(13) 0.099(4) Uani 1 1 d . U . . .
O17 O 0.3928(7) 0.2318(5) 0.0057(16) 0.146(8) Uani 1 1 d . U . . .
O18 O 0.5076(7) 0.2391(11) -0.037(2) 0.212(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 0 0.0274
-5 -1 0 0.0274
2 -5 3 0.2883
-2 5 -3 0.2883
1 5 0 0.0553
-1 -5 0 0.0553
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Na4 O14W 95.3(4) 1_554 . ?
O7 Na4 O15W 93.7(5) 1_554 . ?
O7 Na4 O16X 85.8(4) 1_554 . ?
O7 Na4 O16 85.0(4) 1_554 . ?
O14 Na4 O7 165.2(3) . 1_554 ?
O14 Na4 O14W 94.1(4) . . ?
O14 Na4 O15W 98.6(6) . . ?
O14 Na4 O16X 84.2(4) . . ?
O14 Na4 O16 83.9(5) . . ?
O15W Na4 O14W 84.4(3) . . ?
O16X Na4 O14W 177.0(4) . . ?
O16X Na4 O15W 98.4(4) . . ?
O16 Na4 O14W 87.7(4) . . ?
O16 Na4 O15W 171.8(5) . . ?
O16 Na4 O16X 89.6(5) . . ?
O3 Na1 O10 175.9(4) . 1_556 ?
O3 Na1 O4W 89.6(4) . . ?
O3 Na1 O1W 92.4(4) . . ?
O3 Na1 O3W 89.2(4) . . ?
O3 Na1 O2W 87.9(5) . . ?
O10 Na1 O4W 89.0(4) 1_556 . ?
O10 Na1 O1W 91.3(5) 1_556 . ?
O10 Na1 O3W 87.4(5) 1_556 . ?
O10 Na1 O2W 94.5(5) 1_556 . ?
O4W Na1 O1W 86.1(4) . . ?
O4W Na1 O2W 163.1(4) . . ?
O1W Na1 O2W 77.3(4) . . ?
O3W Na1 O4W 102.1(4) . . ?
O3W Na1 O1W 171.6(4) . . ?
O3W Na1 O2W 94.5(4) . . ?
C13 O3 Na1 155.2(10) . . ?
O15 Na2 O12 155.7(4) 1_554 . ?
O15 Na2 O9W 95.1(5) 1_554 . ?
O15 Na2 O10W 98.6(6) 1_554 . ?
O15 Na2 Na3 85.8(4) 1_554 . ?
O12 Na2 O9W 99.1(5) . . ?
O12 Na2 O10W 101.6(6) . . ?
O12 Na2 Na3 85.6(4) . . ?
O9W Na2 O10W 87.8(5) . . ?
O9W Na2 Na3 165.2(4) . . ?
O10W Na2 Na3 77.4(4) . . ?
O17 Na2 O15 82.0(6) . 1_554 ?
O17 Na2 O12 82.5(6) . . ?
O17 Na2 O9W 175.3(7) . . ?
O17 Na2 O10W 96.3(7) . . ?
O17 Na2 Na3 18.9(6) . . ?
C38 O7 Na4 151.4(9) . 1_556 ?
C34 O13 Na3 151.9(11) . . ?
C25 O15 Na2 141.7(10) . 1_556 ?
C34 N24 C33 112.4(11) . . ?
C34 N24 C36 121.5(10) . . ?
C36 N24 C33 120.2(11) . . ?
C40 N28 C39 111.8(11) . . ?
C40 N28 C42 123.8(11) . . ?
C42 N28 C39 122.6(10) . . ?
C28 O12 Na2 146.0(10) . . ?
C40 O14 Na4 146.9(10) . . ?
C31 O6 Na3 153.4(11) . 1_556 ?
O3 C13 N11 122.5(13) . . ?
O3 C13 N9 127.3(13) . . ?
N11 C13 N9 110.0(12) . . ?
C32 N22 C30 120.0(10) . . ?
C34 N22 C32 114.3(10) . . ?
C34 N22 C30 121.6(10) . . ?
C41 N1 C2 126.0(11) . . ?
C1 N1 C41 122.5(10) . . ?
C1 N1 C2 110.9(11) . . ?
C16 O10 Na1 152.5(10) . 1_554 ?
C12 N8 C14 120.3(11) . . ?
C16 N8 C14 111.3(10) . . ?
C16 N8 C12 124.3(11) . . ?
C15 N12 C18 124.0(10) . . ?
C15 N12 C16 110.8(10) . . ?
C16 N12 C18 122.6(10) . . ?
C6 N4 C3 126.2(11) . . ?
C4 N4 C3 112.4(12) . . ?
C4 N4 C6 121.1(11) . . ?
C38 N25 C35 122.0(10) . . ?
C38 N25 C37 112.1(10) . . ?
C35 N25 C37 123.6(11) . . ?
C37 N26 C36 121.0(10) . . ?
C40 N26 C37 112.5(11) . . ?
C40 N26 C36 124.0(11) . . ?
O4 C19 N13 125.7(14) . . ?
O4 C19 N15 125.0(14) . . ?
N13 C19 N15 109.2(11) . . ?
O2 C7 N5 126.4(13) . . ?
O2 C7 N7 128.0(14) . . ?
N5 C7 N7 105.5(11) . . ?
C19 N13 C17 122.5(11) . . ?
C19 N13 C20 115.0(12) . . ?
C17 N13 C20 121.1(11) . . ?
H29A C29 H29B 107.6 . . ?
N19 C29 H29A 108.6 . . ?
N19 C29 H29B 108.6 . . ?
N19 C29 N21 114.6(12) . . ?
N21 C29 H29A 108.6 . . ?
N21 C29 H29B 108.6 . . ?
O7 C38 N25 126.5(12) . . ?
O7 C38 N27 123.9(12) . . ?
N27 C38 N25 109.5(10) . . ?
C21 N16 C24 126.3(10) . . ?
C22 N16 C24 121.0(11) . . ?
C22 N16 C21 112.3(12) . . ?
N1 C41 H41A 109.0 . . ?
N1 C41 H41B 109.0 . . ?
N1 C41 N27 113.0(10) . . ?
H41A C41 H41B 107.8 . . ?
N27 C41 H41A 109.0 . . ?
N27 C41 H41B 109.0 . . ?
C20 N14 C22 109.6(11) . . ?
C18 N14 C20 127.5(12) . . ?
C18 N14 C22 121.6(12) . . ?
C9 N10 C12 115.2(11) . . ?
C10 N10 C9 112.3(11) . . ?
C10 N10 C12 126.0(10) . . ?
C29 N19 C25 122.5(10) . . ?
C29 N19 C27 126.5(10) . . ?
C25 N19 C27 110.0(10) . . ?
C25 N17 C23 126.0(10) . . ?
C25 N17 C26 112.1(10) . . ?
C26 N17 C23 121.7(10) . . ?
C24 N18 C26 122.9(10) . . ?
C28 N18 C24 120.7(11) . . ?
C28 N18 C26 113.5(12) . . ?
C7 N5 C8 114.9(11) . . ?
C7 N5 C5 123.3(10) . . ?
C8 N5 C5 120.5(10) . . ?
N25 C35 H35A 108.8 . . ?
N25 C35 H35B 108.8 . . ?
N25 C35 N23 113.7(10) . . ?
H35A C35 H35B 107.7 . . ?
N23 C35 H35A 108.8 . . ?
N23 C35 H35B 108.8 . . ?
C6 N6 C8 123.8(11) . . ?
C10 N6 C8 111.1(11) . . ?
C10 N6 C6 123.0(10) . . ?
C13 N11 C17 128.0(11) . . ?
C13 N11 C15 111.5(11) . . ?
C17 N11 C15 118.8(10) . . ?
C13 N9 C14 113.3(11) . . ?
C13 N9 C11 120.8(10) . . ?
C14 N9 C11 122.3(11) . . ?
C35 N23 C33 122.5(10) . . ?
C31 N23 C35 121.4(10) . . ?
C31 N23 C33 112.7(10) . . ?
O1 C1 N1 124.4(12) . . ?
O1 C1 N3 125.2(13) . . ?
N3 C1 N1 110.2(10) . . ?
O15 C25 N19 129.0(11) . . ?
O15 C25 N17 122.1(11) . . ?
N19 C25 N17 108.6(10) . . ?
C27 N20 C30 119.4(10) . . ?
C28 N20 C27 112.7(10) . . ?
C28 N20 C30 123.6(10) . . ?
C42 N2 C2 121.0(11) . . ?
C4 N2 C2 113.8(12) . . ?
C4 N2 C42 124.0(11) . . ?
C7 N7 C9 112.9(11) . . ?
C7 N7 C11 116.3(10) . . ?
C11 N7 C9 127.2(11) . . ?
C19 N15 C23 124.6(11) . . ?
C19 N15 C21 109.6(11) . . ?
C23 N15 C21 125.2(11) . . ?
C31 N21 C29 123.1(10) . . ?
C31 N21 C32 112.4(10) . . ?
C32 N21 C29 120.4(10) . . ?
O6 C31 N23 123.0(11) . . ?
O6 C31 N21 128.3(12) . . ?
N21 C31 N23 108.7(10) . . ?
C1 N3 C3 112.6(11) . . ?
C1 N3 C5 123.6(10) . . ?
C5 N3 C3 123.6(11) . . ?
C38 N27 C41 123.9(10) . . ?
C38 N27 C39 110.7(11) . . ?
C39 N27 C41 123.0(10) . . ?
N13 C17 H17A 108.3 . . ?
N13 C17 H17B 108.3 . . ?
N11 C17 N13 115.8(11) . . ?
N11 C17 H17A 108.3 . . ?
N11 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
N12 C15 N11 114.9(8) . . ?
N12 C15 H15 111.6 . . ?
N12 C15 C14 104.2(9) . . ?
N11 C15 H15 111.6 . . ?
N11 C15 C14 102.3(9) . . ?
C14 C15 H15 111.6 . . ?
N8 C14 C15 104.3(9) . . ?
N8 C14 H14 111.4 . . ?
N9 C14 N8 115.1(8) . . ?
N9 C14 C15 102.7(10) . . ?
N9 C14 H14 111.4 . . ?
C15 C14 H14 111.4 . . ?
N10 C9 H9 111.8 . . ?
N10 C9 C8 102.0(10) . . ?
N7 C9 N10 115.1(8) . . ?
N7 C9 H9 111.8 . . ?
N7 C9 C8 103.7(10) . . ?
C8 C9 H9 111.8 . . ?
N28 C39 H39 111.6 . . ?
N28 C39 C37 103.1(9) . . ?
N27 C39 N28 113.4(8) . . ?
N27 C39 H39 111.6 . . ?
N27 C39 C37 105.0(9) . . ?
C37 C39 H39 111.6 . . ?
N4 C3 N3 114.4(8) . . ?
N4 C3 H3 112.0 . . ?
N4 C3 C2 102.5(10) . . ?
N3 C3 H3 112.0 . . ?
N3 C3 C2 103.2(10) . . ?
C2 C3 H3 112.0 . . ?
N1 C2 C3 103.0(10) . . ?
N1 C2 H2 111.9 . . ?
N2 C2 N1 113.9(8) . . ?
N2 C2 C3 103.4(10) . . ?
N2 C2 H2 111.9 . . ?
C3 C2 H2 111.9 . . ?
N24 C33 N23 114.8(8) . . ?
N24 C33 H33 111.6 . . ?
N24 C33 C32 106.1(9) . . ?
N23 C33 H33 111.6 . . ?
N23 C33 C32 100.4(9) . . ?
C32 C33 H33 111.6 . . ?
N16 C24 H24A 109.3 . . ?
N16 C24 H24B 109.3 . . ?
N18 C24 N16 111.5(11) . . ?
N18 C24 H24A 109.3 . . ?
N18 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N25 C37 N26 115.4(7) . . ?
N25 C37 C39 102.5(9) . . ?
N25 C37 H37 111.8 . . ?
N26 C37 C39 102.6(10) . . ?
N26 C37 H37 111.8 . . ?
C39 C37 H37 111.8 . . ?
N22 C32 N21 113.9(8) . . ?
N22 C32 C33 99.2(9) . . ?
N22 C32 H32 112.5 . . ?
N21 C32 C33 105.1(9) . . ?
N21 C32 H32 112.5 . . ?
C33 C32 H32 112.5 . . ?
N5 C8 N6 115.2(9) . . ?
N5 C8 C9 102.5(10) . . ?
N5 C8 H8 111.4 . . ?
N6 C8 C9 104.2(10) . . ?
N6 C8 H8 111.4 . . ?
C9 C8 H8 111.4 . . ?
N4 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
N6 C6 N4 114.0(11) . . ?
N6 C6 H6A 108.8 . . ?
N6 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N5 C5 H5A 108.0 . . ?
N5 C5 H5B 108.0 . . ?
N3 C5 N5 117.1(11) . . ?
N3 C5 H5A 108.0 . . ?
N3 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
N13 C20 H20 112.0 . . ?
N13 C20 C21 100.7(10) . . ?
N14 C20 N13 114.8(7) . . ?
N14 C20 H20 112.0 . . ?
N14 C20 C21 104.5(9) . . ?
C21 C20 H20 112.0 . . ?
N19 C27 N20 114.2(7) . . ?
N19 C27 H27 112.0 . . ?
N19 C27 C26 105.4(9) . . ?
N20 C27 H27 112.0 . . ?
N20 C27 C26 100.6(9) . . ?
C26 C27 H27 112.0 . . ?
N17 C23 H23A 108.1 . . ?
N17 C23 H23B 108.1 . . ?
N15 C23 N17 116.8(11) . . ?
N15 C23 H23A 108.1 . . ?
N15 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
N16 C21 N15 114.7(7) . . ?
N16 C21 C20 105.5(10) . . ?
N16 C21 H21 110.5 . . ?
N15 C21 C20 105.0(9) . . ?
N15 C21 H21 110.5 . . ?
C20 C21 H21 110.5 . . ?
N17 C26 N18 114.5(8) . . ?
N17 C26 C27 103.9(9) . . ?
N17 C26 H26 111.7 . . ?
N18 C26 C27 102.7(9) . . ?
N18 C26 H26 111.7 . . ?
C27 C26 H26 111.7 . . ?
N8 C12 N10 113.5(13) . . ?
N8 C12 H12A 108.9 . . ?
N8 C12 H12B 108.9 . . ?
N10 C12 H12A 108.9 . . ?
N10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N12 C18 H18A 108.5 . . ?
N12 C18 H18B 108.5 . . ?
N14 C18 N12 114.9(12) . . ?
N14 C18 H18A 108.5 . . ?
N14 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O13 C34 N24 129.7(14) . . ?
O13 C34 N22 123.1(13) . . ?
N24 C34 N22 107.2(11) . . ?
O14 C40 N28 127.1(14) . . ?
O14 C40 N26 123.5(13) . . ?
N26 C40 N28 109.4(11) . . ?
N28 C42 N2 114.9(11) . . ?
N28 C42 H42A 108.5 . . ?
N28 C42 H42B 108.5 . . ?
N2 C42 H42A 108.5 . . ?
N2 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N24 C36 N26 113.2(11) . . ?
N24 C36 H36A 108.9 . . ?
N24 C36 H36B 108.9 . . ?
N26 C36 H36A 108.9 . . ?
N26 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
O8 C4 N4 123.5(16) . . ?
O8 C4 N2 128.9(17) . . ?
N2 C4 N4 107.6(11) . . ?
O12 C28 N20 119.6(14) . . ?
N18 C28 O12 131.1(15) . . ?
N18 C28 N20 109.1(12) . . ?
N22 C30 N20 111.0(10) . . ?
N22 C30 H30A 109.4 . . ?
N22 C30 H30B 109.4 . . ?
N20 C30 H30A 109.4 . . ?
N20 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O10 C16 N8 126.7(13) . . ?
O10 C16 N12 124.1(13) . . ?
N8 C16 N12 109.2(10) . . ?
O11 C22 N16 127.9(17) . . ?
O11 C22 N14 124.1(16) . . ?
N16 C22 N14 107.9(12) . . ?
O9 C10 N10 124.3(14) . . ?
O9 C10 N6 126.0(14) . . ?
N6 C10 N10 109.8(10) . . ?
H29C N29A H29D 108.0 . . ?
C43A N29A H29C 109.3 . . ?
C43A N29A H29D 109.3 . . ?
C43A N29A C45A 111.4 . . ?
C45A N29A H29C 109.3 . . ?
C45A N29A H29D 109.3 . . ?
C47A N30A C44A 119.6 . . ?
C47A N30A C46A 119.4 . . ?
C46A N30A C44A 114.7 . . ?
C50A N32A C47A 116.8 . . ?
C48A N31A C47A 116.7 . . ?
N32A C47A N30A 117.8 . . ?
N32A C47A N31A 124.6 . . ?
N31A C47A N30A 117.6 . . ?
N29A C43A H43A 109.3 . . ?
N29A C43A H43B 109.3 . . ?
N29A C43A C44A 111.4 . . ?
H43A C43A H43B 108.0 . . ?
C44A C43A H43A 109.3 . . ?
C44A C43A H43B 109.3 . . ?
N30A C44A C43A 111.2 . . ?
N30A C44A H44A 109.4 . . ?
N30A C44A H44B 109.4 . . ?
C43A C44A H44A 109.4 . . ?
C43A C44A H44B 109.4 . . ?
H44A C44A H44B 108.0 . . ?
N29A C45A H45A 109.6 . . ?
N29A C45A H45B 109.6 . . ?
N29A C45A C46A 110.3 . . ?
H45A C45A H45B 108.1 . . ?
C46A C45A H45A 109.6 . . ?
C46A C45A H45B 109.6 . . ?
N32A C50A H50A 118.6 . . ?
N32A C50A C49A 122.7 . . ?
C49A C50A H50A 118.6 . . ?
C50A C49A H49A 121.9 . . ?
C48A C49A C50A 116.2 . . ?
C48A C49A H49A 121.9 . . ?
N30A C46A C45A 110.4 . . ?
N30A C46A H46A 109.6 . . ?
N30A C46A H46B 109.6 . . ?
C45A C46A H46A 109.6 . . ?
C45A C46A H46B 109.6 . . ?
H46A C46A H46B 108.1 . . ?
N31A C48A C49A 122.8 . . ?
N31A C48A H48A 118.6 . . ?
C49A C48A H48A 118.6 . . ?
H29E N29B H29F 108.0 . . ?
C45B N29B H29E 109.4 . . ?
C45B N29B H29F 109.4 . . ?
C45B N29B C43B 111.4 . . ?
C43B N29B H29E 109.4 . . ?
C43B N29B H29F 109.4 . . ?
C47B N30B C46B 119.6 . . ?
C47B N30B C44B 119.4 . . ?
C44B N30B C46B 114.8 . . ?
C50B N32B C47B 116.8 . . ?
C48B N31B C47B 116.8 . . ?
N32B C47B N30B 117.7 . . ?
N32B C47B N31B 124.7 . . ?
N31B C47B N30B 117.6 . . ?
N29B C45B H45C 109.4 . . ?
N29B C45B H45D 109.4 . . ?
N29B C45B C46B 111.4 . . ?
H45C C45B H45D 108.0 . . ?
C46B C45B H45C 109.4 . . ?
C46B C45B H45D 109.4 . . ?
N30B C46B C45B 111.2 . . ?
N30B C46B H46C 109.4 . . ?
N30B C46B H46D 109.4 . . ?
C45B C46B H46C 109.4 . . ?
C45B C46B H46D 109.4 . . ?
H46C C46B H46D 108.0 . . ?
N29B C43B H43C 109.6 . . ?
N29B C43B H43D 109.6 . . ?
N29B C43B C44B 110.3 . . ?
H43C C43B H43D 108.1 . . ?
C44B C43B H43C 109.6 . . ?
C44B C43B H43D 109.6 . . ?
N32B C50B H50B 118.7 . . ?
N32B C50B C49B 122.6 . . ?
C49B C50B H50B 118.7 . . ?
C50B C49B H49B 121.9 . . ?
C48B C49B C50B 116.3 . . ?
C48B C49B H49B 121.9 . . ?
N30B C44B C43B 110.4 . . ?
N30B C44B H44C 109.6 . . ?
N30B C44B H44D 109.6 . . ?
C43B C44B H44C 109.6 . . ?
C43B C44B H44D 109.6 . . ?
H44C C44B H44D 108.1 . . ?
N31B C48B C49B 122.8 . . ?
N31B C48B H48B 118.6 . . ?
C49B C48B H48B 118.6 . . ?
O13 Na3 Na2 90.5(4) . . ?
O13 Na3 O5 93.5(7) . . ?
O13 Na3 O18 104.4(8) . . ?
O6 Na3 Na2 93.0(5) 1_554 . ?
O6 Na3 O13 170.0(7) 1_554 . ?
O6 Na3 O5 90.0(7) 1_554 . ?
O6 Na3 O18 85.6(8) 1_554 . ?
O5 Na3 Na2 139.0(5) . . ?
O5 Na3 O18 66.9(8) . . ?
O16 Na3 Na2 123.9(7) . . ?
O16 Na3 O13 84.4(7) . . ?
O16 Na3 O6 85.9(7) . 1_554 ?
O16 Na3 O5 97.2(6) . . ?
O16 Na3 O18 162.0(11) . . ?
O17 Na3 Na2 22.1(5) . . ?
O17 Na3 O13 88.7(8) . . ?
O17 Na3 O6 91.1(8) . 1_554 ?
O17 Na3 O5 161.1(9) . . ?
O17 Na3 O16 101.8(9) . . ?
O17 Na3 O18 94.3(9) . . ?
O18 Na3 Na2 72.5(7) . . ?
N9 C11 H11A 109.1 . . ?
N9 C11 H11B 109.1 . . ?
N7 C11 N9 112.6(11) . . ?
N7 C11 H11A 109.1 . . ?
N7 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
Na3 O16 Na4 141.6(8) . . ?
Na3 O17 Na2 139.0(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na4 O7 2.261(10) 1_554 ?
Na4 O14 2.264(9) . ?
Na4 O14W 2.467(9) . ?
Na4 O15W 2.435(10) . ?
Na4 O16X 2.354(11) . ?
Na4 O16 2.354(10) . ?
Na1 O3 2.257(9) . ?
Na1 O10 2.258(10) 1_556 ?
Na1 O4W 2.404(9) . ?
Na1 O1W 2.418(10) . ?
Na1 O3W 2.345(12) . ?
Na1 O2W 2.611(12) . ?
O3 C13 1.214(15) . ?
Na2 O15 2.292(11) 1_554 ?
Na2 O12 2.294(11) . ?
Na2 O9W 2.366(13) . ?
Na2 O10W 2.464(16) . ?
Na2 Na3 3.912(12) . ?
Na2 O17 2.246(14) . ?
O4 C19 1.254(15) . ?
O7 C38 1.206(14) . ?
O2 C7 1.199(15) . ?
O13 C34 1.199(16) . ?
O13 Na3 2.297(18) . ?
O15 C25 1.233(14) . ?
N24 C33 1.409(15) . ?
N24 C34 1.351(18) . ?
N24 C36 1.365(18) . ?
N28 C39 1.475(16) . ?
N28 C40 1.359(18) . ?
N28 C42 1.422(18) . ?
O12 C28 1.279(16) . ?
O14 C40 1.259(15) . ?
O6 C31 1.229(14) . ?
O6 Na3 2.214(17) 1_556 ?
C13 N11 1.312(18) . ?
C13 N9 1.345(18) . ?
O1 C1 1.241(14) . ?
N22 C32 1.436(16) . ?
N22 C34 1.409(17) . ?
N22 C30 1.481(10) . ?
N1 C41 1.443(18) . ?
N1 C1 1.375(17) . ?
N1 C2 1.470(16) . ?
O10 C16 1.258(15) . ?
N8 C14 1.461(15) . ?
N8 C12 1.386(18) . ?
N8 C16 1.324(18) . ?
N12 C15 1.410(15) . ?
N12 C18 1.473(18) . ?
N12 C16 1.427(17) . ?
N4 C3 1.465(16) . ?
N4 C6 1.462(19) . ?
N4 C4 1.40(2) . ?
N25 C38 1.375(17) . ?
N25 C35 1.396(16) . ?
N25 C37 1.440(14) . ?
N26 C37 1.472(15) . ?
N26 C40 1.352(19) . ?
N26 C36 1.517(18) . ?
C19 N13 1.295(18) . ?
C19 N15 1.389(18) . ?
C7 N5 1.357(18) . ?
C7 N7 1.402(17) . ?
N13 C17 1.480(19) . ?
N13 C20 1.502(15) . ?
O11 C22 1.205(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N19 1.350(16) . ?
C29 N21 1.485(14) . ?
C38 N27 1.367(17) . ?
O8 C4 1.215(16) . ?
N16 C24 1.484(19) . ?
N16 C21 1.424(15) . ?
N16 C22 1.34(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 N27 1.449(17) . ?
N14 C20 1.418(16) . ?
N14 C18 1.36(2) . ?
N14 C22 1.46(2) . ?
N10 C9 1.471(15) . ?
N10 C12 1.491(18) . ?
N10 C10 1.361(18) . ?
N19 C25 1.374(16) . ?
N19 C27 1.426(15) . ?
O9 C10 1.275(15) . ?
N17 C25 1.384(16) . ?
N17 C23 1.471(18) . ?
N17 C26 1.399(15) . ?
N18 C24 1.447(19) . ?
N18 C26 1.495(16) . ?
N18 C28 1.280(18) . ?
N5 C8 1.408(16) . ?
N5 C5 1.501(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N23 1.459(15) . ?
N6 C8 1.467(16) . ?
N6 C6 1.391(18) . ?
N6 C10 1.357(18) . ?
N11 C17 1.431(17) . ?
N11 C15 1.507(16) . ?
N9 C14 1.447(16) . ?
N9 C11 1.519(17) . ?
N23 C31 1.409(17) . ?
N23 C33 1.465(14) . ?
C1 N3 1.330(18) . ?
N20 C27 1.505(15) . ?
N20 C28 1.335(19) . ?
N20 C30 1.517(10) . ?
N2 C2 1.465(16) . ?
N2 C42 1.44(2) . ?
N2 C4 1.34(2) . ?
N7 C9 1.405(16) . ?
N7 C11 1.397(17) . ?
N15 C23 1.392(19) . ?
N15 C21 1.494(16) . ?
N21 C31 1.351(16) . ?
N21 C32 1.435(15) . ?
N3 C3 1.459(16) . ?
N3 C5 1.409(19) . ?
N27 C39 1.436(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C14 1.536(13) . ?
C14 H14 1.0000 . ?
C9 H9 1.0000 . ?
C9 C8 1.559(13) . ?
C39 H39 1.0000 . ?
C39 C37 1.555(13) . ?
C3 H3 1.0000 . ?
C3 C2 1.554(14) . ?
C2 H2 1.0000 . ?
C33 H33 1.0000 . ?
C33 C32 1.601(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C37 H37 1.0000 . ?
C32 H32 1.0000 . ?
C8 H8 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.523(14) . ?
C27 H27 1.0000 . ?
C27 C26 1.526(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21 1.0000 . ?
C26 H26 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N29A H29C 0.9100 . ?
N29A H29D 0.9100 . ?
N29A C43A 1.4942 . ?
N29A C45A 1.4957 . ?
N30A C47A 1.3721 . ?
N30A C44A 1.4667 . ?
N30A C46A 1.4637 . ?
N32A C47A 1.3488 . ?
N32A C50A 1.3357 . ?
N31A C47A 1.3506 . ?
N31A C48A 1.3341 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.5152 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.5089 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.3834 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.3824 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C48A H48A 0.9500 . ?
N29B H29E 0.9100 . ?
N29B H29F 0.9100 . ?
N29B C45B 1.4950 . ?
N29B C43B 1.4956 . ?
N30B C47B 1.3725 . ?
N30B C46B 1.4659 . ?
N30B C44B 1.4626 . ?
N32B C47B 1.3493 . ?
N32B C50B 1.3358 . ?
N31B C47B 1.3498 . ?
N31B C48B 1.3344 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.5156 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.5092 . ?
C50B H50B 0.9500 . ?
C50B C49B 1.3847 . ?
C49B H49B 0.9500 . ?
C49B C48B 1.3839 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C48B H48B 0.9500 . ?
Na3 O5 2.576(19) . ?
Na3 O16 2.121(18) . ?
Na3 O17 1.93(2) . ?
Na3 O18 2.60(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na4 O7 C38 N25 87(2) 1_556 . . . ?
Na4 O7 C38 N27 -88(2) 1_556 . . . ?
Na4 O14 C40 N28 89(2) . . . . ?
Na4 O14 C40 N26 -94(2) . . . . ?
Na1 O3 C13 N11 -92(3) . . . . ?
Na1 O3 C13 N9 83(3) . . . . ?
Na1 O10 C16 N8 -88(3) 1_554 . . . ?
Na1 O10 C16 N12 93(2) 1_554 . . . ?
O3 C13 N11 C17 8(3) . . . . ?
O3 C13 N11 C15 172.7(13) . . . . ?
O3 C13 N9 C14 -171.6(14) . . . . ?
O3 C13 N9 C11 -13(2) . . . . ?
Na2 O15 C25 N19 -76.8(18) 1_556 . . . ?
Na2 O15 C25 N17 95.2(17) 1_556 . . . ?
Na2 O12 C28 N18 -86(3) . . . . ?
Na2 O12 C28 N20 98.1(19) . . . . ?
O4 C19 N13 C17 -4(2) . . . . ?
O4 C19 N13 C20 -171.4(13) . . . . ?
O4 C19 N15 C23 1(2) . . . . ?
O4 C19 N15 C21 172.7(13) . . . . ?
O7 C38 N27 C41 6(2) . . . . ?
O7 C38 N27 C39 169.5(12) . . . . ?
O2 C7 N5 C8 -172.7(14) . . . . ?
O2 C7 N5 C5 -6(3) . . . . ?
O2 C7 N7 C9 173.6(15) . . . . ?
O2 C7 N7 C11 13(2) . . . . ?
N24 C33 C32 N22 1.6(10) . . . . ?
N24 C33 C32 N21 -116.4(11) . . . . ?
N28 C39 C37 N25 -120.6(10) . . . . ?
N28 C39 C37 N26 -0.6(10) . . . . ?
C13 N11 C17 N13 -110.4(16) . . . . ?
C13 N11 C15 N12 113.2(13) . . . . ?
C13 N11 C15 C14 1.0(14) . . . . ?
C13 N9 C14 N8 -115.3(13) . . . . ?
C13 N9 C14 C15 -2.7(14) . . . . ?
C13 N9 C11 N7 127.4(14) . . . . ?
O1 C1 N3 C3 173.1(12) . . . . ?
O1 C1 N3 C5 -2(2) . . . . ?
N1 C41 N27 C38 -110.9(13) . . . . ?
N1 C41 N27 C39 88.1(15) . . . . ?
N1 C1 N3 C3 -2.8(15) . . . . ?
N1 C1 N3 C5 -177.7(11) . . . . ?
N12 C15 C14 N8 1.4(12) . . . . ?
N12 C15 C14 N9 -119.1(10) . . . . ?
N4 C3 C2 N1 -120.0(10) . . . . ?
N4 C3 C2 N2 -1.2(11) . . . . ?
N25 C38 N27 C41 -169.2(12) . . . . ?
N25 C38 N27 C39 -6.2(15) . . . . ?
N25 C35 N23 C31 -121.8(13) . . . . ?
N25 C35 N23 C33 80.6(16) . . . . ?
C19 N13 C17 N11 107.5(15) . . . . ?
C19 N13 C20 N14 -117.0(13) . . . . ?
C19 N13 C20 C21 -5.3(13) . . . . ?
C19 N15 C23 N17 -100.2(14) . . . . ?
C19 N15 C21 N16 117.9(12) . . . . ?
C19 N15 C21 C20 2.6(12) . . . . ?
C7 N5 C8 N6 -117.3(13) . . . . ?
C7 N5 C8 C9 -4.9(15) . . . . ?
C7 N5 C5 N3 105.9(15) . . . . ?
C7 N7 C9 N10 113.2(13) . . . . ?
C7 N7 C9 C8 2.7(14) . . . . ?
C7 N7 C11 N9 -126.7(13) . . . . ?
N13 C19 N15 C23 -177.9(12) . . . . ?
N13 C19 N15 C21 -6.1(15) . . . . ?
N13 C20 C21 N16 -120.3(9) . . . . ?
N13 C20 C21 N15 1.3(10) . . . . ?
C29 N19 C25 O15 4(2) . . . . ?
C29 N19 C25 N17 -168.9(12) . . . . ?
C29 N19 C27 N20 -82.0(15) . . . . ?
C29 N19 C27 C26 168.6(12) . . . . ?
C29 N21 C31 O6 -13(2) . . . . ?
C29 N21 C31 N23 165.1(13) . . . . ?
C29 N21 C32 N22 87.5(14) . . . . ?
C29 N21 C32 C33 -165.0(11) . . . . ?
C38 N25 C35 N23 117.8(13) . . . . ?
C38 N25 C37 N26 -112.6(12) . . . . ?
C38 N25 C37 C39 -2.0(13) . . . . ?
C38 N27 C39 N28 116.6(11) . . . . ?
C38 N27 C39 C37 4.8(13) . . . . ?
C41 N1 C1 O1 -2(2) . . . . ?
C41 N1 C1 N3 174.0(11) . . . . ?
C41 N1 C2 N2 76.6(14) . . . . ?
C41 N1 C2 C3 -172.2(11) . . . . ?
C41 N27 C39 N28 -80.2(13) . . . . ?
C41 N27 C39 C37 167.9(11) . . . . ?
N14 C20 C21 N16 -0.9(11) . . . . ?
N14 C20 C21 N15 120.6(10) . . . . ?
N10 C9 C8 N5 -118.8(11) . . . . ?
N10 C9 C8 N6 1.7(12) . . . . ?
N19 C29 N21 C31 119.4(15) . . . . ?
N19 C29 N21 C32 -85.2(16) . . . . ?
N19 C27 C26 N17 0.0(12) . . . . ?
N19 C27 C26 N18 119.6(10) . . . . ?
N5 C7 N7 C9 -5.6(16) . . . . ?
N5 C7 N7 C11 -165.8(13) . . . . ?
C35 N25 C38 O7 -7(2) . . . . ?
C35 N25 C38 N27 168.2(12) . . . . ?
C35 N25 C37 N26 84.5(14) . . . . ?
C35 N25 C37 C39 -164.8(11) . . . . ?
C35 N23 C31 O6 13(2) . . . . ?
C35 N23 C31 N21 -165.1(12) . . . . ?
C35 N23 C33 N24 -86.3(13) . . . . ?
C35 N23 C33 C32 160.5(11) . . . . ?
N11 C13 N9 C14 3.5(17) . . . . ?
N11 C13 N9 C11 162.6(13) . . . . ?
N11 C15 C14 N8 121.4(10) . . . . ?
N11 C15 C14 N9 0.9(11) . . . . ?
N9 C13 N11 C17 -167.3(14) . . . . ?
N9 C13 N11 C15 -2.8(17) . . . . ?
N23 C33 C32 N22 121.4(10) . . . . ?
N23 C33 C32 N21 3.4(11) . . . . ?
C1 N1 C41 N27 103.7(13) . . . . ?
C1 N1 C2 N2 -111.8(12) . . . . ?
C1 N1 C2 C3 -0.6(12) . . . . ?
C1 N3 C3 N4 112.8(12) . . . . ?
C1 N3 C3 C2 2.4(13) . . . . ?
C1 N3 C5 N5 -97.6(14) . . . . ?
C25 N19 C27 N20 109.0(11) . . . . ?
C25 N19 C27 C26 -0.3(13) . . . . ?
C25 N17 C23 N15 96.2(15) . . . . ?
C25 N17 C26 N18 -110.8(12) . . . . ?
C25 N17 C26 C27 0.4(13) . . . . ?
N20 C27 C26 N17 -119.0(10) . . . . ?
N20 C27 C26 N18 0.6(10) . . . . ?
N7 C7 N5 C8 6.6(17) . . . . ?
N7 C7 N5 C5 173.7(13) . . . . ?
N7 C9 C8 N5 1.1(12) . . . . ?
N7 C9 C8 N6 121.6(11) . . . . ?
N15 C19 N13 C17 174.4(11) . . . . ?
N15 C19 N13 C20 7.3(16) . . . . ?
N21 C29 N19 C25 -109.0(14) . . . . ?
N21 C29 N19 C27 83.3(17) . . . . ?
C31 N23 C33 N24 114.3(12) . . . . ?
C31 N23 C33 C32 1.0(12) . . . . ?
C31 N21 C32 N22 -114.6(12) . . . . ?
C31 N21 C32 C33 -7.1(14) . . . . ?
N3 C3 C2 N1 -1.0(11) . . . . ?
N3 C3 C2 N2 117.9(10) . . . . ?
N27 C39 C37 N25 -1.6(12) . . . . ?
N27 C39 C37 N26 118.3(10) . . . . ?
C17 N13 C20 N14 75.8(13) . . . . ?
C17 N13 C20 C21 -172.6(10) . . . . ?
C17 N11 C15 N12 -80.6(13) . . . . ?
C17 N11 C15 C14 167.2(11) . . . . ?
C15 N12 C18 N14 -83.8(18) . . . . ?
C15 N12 C16 O10 -174.7(13) . . . . ?
C15 N12 C16 N8 6.3(17) . . . . ?
C15 N11 C17 N13 86.0(16) . . . . ?
C14 N8 C12 N10 86.2(16) . . . . ?
C14 N8 C16 O10 175.7(14) . . . . ?
C14 N8 C16 N12 -5.3(17) . . . . ?
C14 N9 C11 N7 -75.5(16) . . . . ?
C9 N10 C12 N8 -86.9(16) . . . . ?
C9 N10 C10 O9 -170.5(14) . . . . ?
C9 N10 C10 N6 9.2(17) . . . . ?
C9 N7 C11 N9 76.4(18) . . . . ?
C39 N28 C40 O14 -175.9(13) . . . . ?
C39 N28 C40 N26 6.9(16) . . . . ?
C39 N28 C42 N2 -89.9(15) . . . . ?
C3 N4 C6 N6 -85.6(16) . . . . ?
C3 N4 C4 O8 -174.1(14) . . . . ?
C3 N4 C4 N2 5.3(16) . . . . ?
C3 N3 C5 N5 88.1(15) . . . . ?
C2 N1 C41 N27 -85.7(15) . . . . ?
C2 N1 C1 O1 -173.9(12) . . . . ?
C2 N1 C1 N3 2.1(14) . . . . ?
C2 N2 C42 N28 89.9(15) . . . . ?
C2 N2 C4 N4 -6.2(16) . . . . ?
C2 N2 C4 O8 173.1(15) . . . . ?
C33 N24 C34 O13 -172.6(15) . . . . ?
C33 N24 C34 N22 9.2(16) . . . . ?
C33 N24 C36 N26 -86.5(15) . . . . ?
C33 N23 C31 O6 172.5(12) . . . . ?
C33 N23 C31 N21 -5.5(16) . . . . ?
C24 N16 C21 N15 69.5(14) . . . . ?
C24 N16 C21 C20 -175.4(11) . . . . ?
C24 N16 C22 O11 1(2) . . . . ?
C24 N16 C22 N14 178.3(11) . . . . ?
C24 N18 C26 N17 -80.5(14) . . . . ?
C24 N18 C26 C27 167.6(11) . . . . ?
C24 N18 C28 O12 11(3) . . . . ?
C24 N18 C28 N20 -173.2(13) . . . . ?
C37 N25 C38 O7 -170.4(12) . . . . ?
C37 N25 C38 N27 5.1(15) . . . . ?
C37 N25 C35 N23 -81.0(16) . . . . ?
C37 N26 C40 N28 -7.4(16) . . . . ?
C37 N26 C40 O14 175.2(12) . . . . ?
C37 N26 C36 N24 82.3(16) . . . . ?
C32 N22 C34 O13 173.5(13) . . . . ?
C32 N22 C34 N24 -8.3(16) . . . . ?
C32 N22 C30 N20 86.3(14) . . . . ?
C32 N21 C31 O6 -169.8(13) . . . . ?
C32 N21 C31 N23 7.9(16) . . . . ?
C8 N5 C5 N3 -87.7(16) . . . . ?
C8 N6 C6 N4 88.2(17) . . . . ?
C8 N6 C10 N10 -7.9(17) . . . . ?
C8 N6 C10 O9 171.9(14) . . . . ?
C6 N4 C3 N3 72.2(14) . . . . ?
C6 N4 C3 C2 -176.9(11) . . . . ?
C6 N4 C4 O8 1(2) . . . . ?
C6 N4 C4 N2 -179.9(11) . . . . ?
C6 N6 C8 N5 -80.9(15) . . . . ?
C6 N6 C8 C9 167.6(12) . . . . ?
C6 N6 C10 N10 -172.1(13) . . . . ?
C6 N6 C10 O9 8(3) . . . . ?
C5 N5 C8 N6 75.1(14) . . . . ?
C5 N5 C8 C9 -172.4(11) . . . . ?
C5 N3 C3 N4 -72.4(14) . . . . ?
C5 N3 C3 C2 177.2(11) . . . . ?
C20 N13 C17 N11 -86.2(15) . . . . ?
C20 N14 C18 N12 83.8(17) . . . . ?
C20 N14 C22 O11 171.6(13) . . . . ?
C20 N14 C22 N16 -5.7(15) . . . . ?
C27 N19 C25 O15 173.4(13) . . . . ?
C27 N19 C25 N17 0.6(14) . . . . ?
C27 N20 C28 O12 -171.2(13) . . . . ?
C27 N20 C28 N18 12.4(18) . . . . ?
C27 N20 C30 N22 -86.6(14) . . . . ?
C23 N17 C25 O15 2(2) . . . . ?
C23 N17 C25 N19 175.1(12) . . . . ?
C23 N17 C26 N18 73.2(14) . . . . ?
C23 N17 C26 C27 -175.6(11) . . . . ?
C23 N15 C21 N16 -70.4(14) . . . . ?
C23 N15 C21 C20 174.3(11) . . . . ?
C21 N16 C24 N18 -86.9(15) . . . . ?
C21 N16 C22 O11 -172.0(14) . . . . ?
C21 N16 C22 N14 5.1(16) . . . . ?
C21 N15 C23 N17 89.2(15) . . . . ?
C26 N17 C25 O15 -174.1(12) . . . . ?
C26 N17 C25 N19 -0.6(15) . . . . ?
C26 N17 C23 N15 -88.4(16) . . . . ?
C26 N18 C24 N16 91.1(14) . . . . ?
C26 N18 C28 O12 172.2(16) . . . . ?
C26 N18 C28 N20 -11.9(18) . . . . ?
C12 N8 C14 N9 -87.8(14) . . . . ?
C12 N8 C14 C15 160.5(12) . . . . ?
C12 N8 C16 O10 19(3) . . . . ?
C12 N8 C16 N12 -162.3(14) . . . . ?
C12 N10 C9 N7 88.6(14) . . . . ?
C12 N10 C9 C8 -159.9(11) . . . . ?
C12 N10 C10 O9 -21(3) . . . . ?
C12 N10 C10 N6 159.2(14) . . . . ?
C18 N12 C15 N11 82.5(14) . . . . ?
C18 N12 C15 C14 -166.4(12) . . . . ?
C18 N12 C16 O10 -12(2) . . . . ?
C18 N12 C16 N8 168.5(13) . . . . ?
C18 N14 C20 N13 -79.9(15) . . . . ?
C18 N14 C20 C21 170.8(12) . . . . ?
C18 N14 C22 O11 4(2) . . . . ?
C18 N14 C22 N16 -173.5(13) . . . . ?
C34 N24 C33 N23 -116.8(12) . . . . ?
C34 N24 C33 C32 -6.8(13) . . . . ?
C34 N24 C36 N26 122.7(14) . . . . ?
C34 N22 C32 N21 115.0(12) . . . . ?
C34 N22 C32 C33 3.9(13) . . . . ?
C34 N22 C30 N20 -117.6(13) . . . . ?
C40 N28 C39 N27 -116.6(12) . . . . ?
C40 N28 C39 C37 -3.7(13) . . . . ?
C40 N28 C42 N2 106.7(15) . . . . ?
C40 N26 C37 N25 115.4(12) . . . . ?
C40 N26 C37 C39 4.8(13) . . . . ?
C40 N26 C36 N24 -116.8(14) . . . . ?
C42 N28 C39 N27 78.2(13) . . . . ?
C42 N28 C39 C37 -168.8(11) . . . . ?
C42 N28 C40 O14 -11(2) . . . . ?
C42 N28 C40 N26 171.9(13) . . . . ?
C42 N2 C2 N1 -76.1(14) . . . . ?
C42 N2 C2 C3 172.9(11) . . . . ?
C42 N2 C4 N4 -174.1(12) . . . . ?
C42 N2 C4 O8 5(2) . . . . ?
C36 N24 C33 N23 90.0(13) . . . . ?
C36 N24 C33 C32 -160.1(11) . . . . ?
C36 N24 C34 O13 -20(3) . . . . ?
C36 N24 C34 N22 162.1(13) . . . . ?
C36 N26 C37 N25 -81.7(13) . . . . ?
C36 N26 C37 C39 167.7(10) . . . . ?
C36 N26 C40 N28 -169.7(13) . . . . ?
C36 N26 C40 O14 13(2) . . . . ?
C4 N4 C3 N3 -113.3(12) . . . . ?
C4 N4 C3 C2 -2.4(13) . . . . ?
C4 N4 C6 N6 100.3(14) . . . . ?
C4 N2 C2 N1 115.7(12) . . . . ?
C4 N2 C2 C3 4.6(14) . . . . ?
C4 N2 C42 N28 -103.1(15) . . . . ?
C28 N18 C24 N16 -109.4(15) . . . . ?
C28 N18 C26 N17 118.7(13) . . . . ?
C28 N18 C26 C27 6.8(14) . . . . ?
C28 N20 C27 N19 -119.8(13) . . . . ?
C28 N20 C27 C26 -7.5(13) . . . . ?
C28 N20 C30 N22 118.4(15) . . . . ?
C30 N22 C32 N21 -87.2(12) . . . . ?
C30 N22 C32 C33 161.6(10) . . . . ?
C30 N22 C34 O13 16(2) . . . . ?
C30 N22 C34 N24 -165.6(12) . . . . ?
C30 N20 C27 N19 82.6(12) . . . . ?
C30 N20 C27 C26 -165.1(9) . . . . ?
C30 N20 C28 O12 -15(2) . . . . ?
C30 N20 C28 N18 168.9(12) . . . . ?
C16 N8 C14 N9 114.2(13) . . . . ?
C16 N8 C14 C15 2.4(14) . . . . ?
C16 N8 C12 N10 -118.7(15) . . . . ?
C16 N12 C15 N11 -115.6(12) . . . . ?
C16 N12 C15 C14 -4.5(14) . . . . ?
C16 N12 C18 N14 116.4(15) . . . . ?
C22 N16 C24 N18 100.9(15) . . . . ?
C22 N16 C21 N15 -117.7(12) . . . . ?
C22 N16 C21 C20 -2.7(14) . . . . ?
C22 N14 C20 N13 113.2(12) . . . . ?
C22 N14 C20 C21 3.9(13) . . . . ?
C22 N14 C18 N12 -110.8(15) . . . . ?
C10 N10 C9 N7 -118.0(13) . . . . ?
C10 N10 C9 C8 -6.5(14) . . . . ?
C10 N10 C12 N8 123.9(16) . . . . ?
C10 N6 C8 N5 115.1(13) . . . . ?
C10 N6 C8 C9 3.5(14) . . . . ?
C10 N6 C6 N4 -109.6(15) . . . . ?
N29A C43A C44A N30A 51.3 . . . . ?
N29A C45A C46A N30A -55.8 . . . . ?
N32A C50A C49A C48A -0.5 . . . . ?
C47A N30A C44A C43A 155.4 . . . . ?
C47A N30A C46A C45A -153.0 . . . . ?
C47A N32A C50A C49A 0.0 . . . . ?
C47A N31A C48A C49A 0.0 . . . . ?
C43A N29A C45A C46A 57.0 . . . . ?
C44A N30A C47A N32A -14.9 . . . . ?
C44A N30A C47A N31A 166.1 . . . . ?
C44A N30A C46A C45A 54.9 . . . . ?
C45A N29A C43A C44A -54.8 . . . . ?
C50A N32A C47A N30A -178.3 . . . . ?
C50A N32A C47A N31A 0.6 . . . . ?
C50A C49A C48A N31A 0.5 . . . . ?
C46A N30A C47A N32A -165.7 . . . . ?
C46A N30A C47A N31A 15.3 . . . . ?
C46A N30A C44A C43A -52.4 . . . . ?
C48A N31A C47A N30A 178.4 . . . . ?
C48A N31A C47A N32A -0.6 . . . . ?
N29B C45B C46B N30B 51.3 . . . . ?
N29B C43B C44B N30B -55.9 . . . . ?
N32B C50B C49B C48B -0.7 . . . . ?
C47B N30B C46B C45B 155.4 . . . . ?
C47B N30B C44B C43B -153.0 . . . . ?
C47B N32B C50B C49B 0.1 . . . . ?
C47B N31B C48B C49B -0.1 . . . . ?
C45B N29B C43B C44B 57.1 . . . . ?
C46B N30B C47B N32B -14.8 . . . . ?
C46B N30B C47B N31B 166.1 . . . . ?
C46B N30B C44B C43B 54.8 . . . . ?
C43B N29B C45B C46B -54.8 . . . . ?
C50B N32B C47B N30B -178.4 . . . . ?
C50B N32B C47B N31B 0.6 . . . . ?
C50B C49B C48B N31B 0.8 . . . . ?
C44B N30B C47B N32B -165.7 . . . . ?
C44B N30B C47B N31B 15.3 . . . . ?
C44B N30B C46B C45B -52.4 . . . . ?
C48B N31B C47B N30B 178.4 . . . . ?
C48B N31B C47B N32B -0.6 . . . . ?
Na3 O13 C34 N24 89(3) . . . . ?
Na3 O13 C34 N22 -93(2) . . . . ?
Na3 O6 C31 N23 -103(2) 1_556 . . . ?
Na3 O6 C31 N21 75(3) 1_556 . . . ?
C11 N9 C14 N8 86.0(13) . . . . ?
C11 N9 C14 C15 -161.4(10) . . . . ?
C11 N7 C9 N10 -89.3(15) . . . . ?
C11 N7 C9 C8 160.2(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9991 0.9999 -0.0024 -0.0185 -0.2453 -0.1172
-4.9991 -0.9999 0.0024 0.0185 0.2453 0.1172
2.0120 -4.9972 3.0019 -0.5241 -0.0489 0.0851
-2.0120 4.9972 -3.0019 0.5241 0.0489 -0.0851
0.9959 5.0007 -0.0014 0.1862 -0.1957 0.1169
-0.9959 -5.0007 0.0014 -0.1862 0.1957 -0.1169
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.254 116.1 71.5 ?
2 0.000 0.000 0.755 120.1 66.5 ?
3 0.000 0.500 -0.351 398.9 158.5 '16 H2O'
4 0.500 0.000 -0.740 398.9 158.5 '16 H2O'
5 0.500 0.500 0.255 120.1 66.5 ?
6 0.500 0.500 0.754 116.1 71.5 ?
